Receptor
PDB id Resolution Class Description Source Keywords
4G2G 2.25 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYP121 IN CO 4,4'-(1H-1,2,3-TRIAZOLE-1,5-DIYL)DIPHENOL MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP CYP121 OXIDOREDUCTASE CYY C-C BOND FORMATION ASSUMED CYTOSOL OXIDOREDUCTASE-OXIDOREDUCTASE ICOMPLEX
Ref.: APPLICATION OF FRAGMENT SCREENING AND MERGING TO TH DISCOVERY OF INHIBITORS OF THE MYCOBACTERIUM TUBERC CYTOCHROME P450 CYP121 ANGEW.CHEM.INT.ED.ENGL. V. 51 9311 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:406;
A:407;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
HEM A:401;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:402;
A:403;
A:404;
A:405;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
TDH A:408;
 Valid;
 none;
 Kd ~ 2.8 mM
253.256 C14 H11 N3 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RQ8 1.41 Å EC: 1.14.-.- CYP121 IN COMPLEX WITH 3-IODO DICYCLOTYROSINE MYCOBACTERIUM TUBERCULOSIS CYP121 P450 DICYCLOTYROSINE DERIVATIVES HEME OXIDOREDUCT
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF CYCLO (L-TYROSYL-L-TYROSINE) DERIVATIVES BINDING TO MYCOB TUBERCULOSIS CYP121: IODINATED ANALOGUES PROMOTE SH HIGH-SPIN ADDUCT. J.MED.CHEM. V. 62 9792 2019
Members (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4G45 Kd = 400 uM MQN C10 H10 N2 Cc1ccc2cc(....
2 4IQ7 Kd = 1561 uM 1G9 C12 H14 N2 O3 C[C@H]1C(=....
3 5IBF Kd = 140 uM 69W C15 H14 N4 c1cc(cc(c1....
4 4IPW Kd = 14.5 uM 1G7 C18 H18 N2 O5 c1cc(ccc1C....
5 5IBD - GGJ C22 H20 N4 O COc1ccc(cc....
6 4G46 Kd ~ 3 mM TTY C9 H8 O4 c1c(c2c(o1....
7 4IPS Kd = 657 uM 1G4 C18 H20 N2 O3 c1cc(ccc1C....
8 5IBG Kd = 4.5 uM 69S C21 H18 N4 O2 c1cc(cc(c1....
9 6GEO Kd = 3.31 uM EW2 C21 H16 Cl N5 c1ccc(cc1)....
10 4KTJ Kd = 1.9 mM KTJ C9 H9 N3 O c1cc(ccc1c....
11 6GEQ Kd = 218.6 uM EW5 C21 H17 N5 O c1ccc(cc1)....
12 5OPA Kd = 4.16 uM A2W C19 H15 F N4 c1ccc(cc1)....
13 6RQ5 Kd = 15.1 uM KEB C20 H22 N2 O4 Cc1cc(cc(c....
14 6RQ0 Kd = 1.1 uM KE2 C19 H20 N2 O4 Cc1cc(ccc1....
15 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
16 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
17 5O4L - 9KB C17 H21 F N4 O c1cc(ccc1C....
18 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
19 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
20 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
21 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
22 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
23 6RQ9 Kd = 10.4 uM KEQ C19 H20 N2 O4 COc1ccc(cc....
24 5OP9 Kd = 11.4 uM BZ6 C20 H18 N4 O COc1ccc(cc....
25 5O4K - 9KE C17 H21 Cl N4 O c1cc(ccc1C....
26 6RQ3 - OUC C20 H22 N2 O4 Cc1cc(cc(c....
27 6RQD Kd = 1.5 uM KEW C18 H17 Cl N2 O4 c1cc(ccc1C....
28 6RQ8 Kd = 0.28 uM KEH C18 H17 I N2 O4 c1cc(ccc1C....
29 6RQE - KEZ C20 H18 N2 O4 C#Cc1cc(cc....
30 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
31 6RQ1 Kd = 39.8 uM KE5 C19 H20 N2 O4 Cc1cc(ccc1....
32 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
33 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
34 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
35 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
36 6RQ6 Kd = 12.8 uM R2H C18 H17 F N2 O4 c1cc(ccc1C....
37 6RQB Kd = 0.46 uM Q47 C18 H17 Br N2 O4 c1cc(ccc1C....
38 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
39 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
40 5WP2 Kd = 10.5 uM YTT C18 H18 N2 O4 c1cc(ccc1C....
41 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
42 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
70% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4G45 Kd = 400 uM MQN C10 H10 N2 Cc1ccc2cc(....
2 4IQ7 Kd = 1561 uM 1G9 C12 H14 N2 O3 C[C@H]1C(=....
3 5IBF Kd = 140 uM 69W C15 H14 N4 c1cc(cc(c1....
4 4IPW Kd = 14.5 uM 1G7 C18 H18 N2 O5 c1cc(ccc1C....
5 5IBD - GGJ C22 H20 N4 O COc1ccc(cc....
6 4G46 Kd ~ 3 mM TTY C9 H8 O4 c1c(c2c(o1....
7 4IPS Kd = 657 uM 1G4 C18 H20 N2 O3 c1cc(ccc1C....
8 5IBG Kd = 4.5 uM 69S C21 H18 N4 O2 c1cc(cc(c1....
9 6GEO Kd = 3.31 uM EW2 C21 H16 Cl N5 c1ccc(cc1)....
10 4KTJ Kd = 1.9 mM KTJ C9 H9 N3 O c1cc(ccc1c....
11 6GEQ Kd = 218.6 uM EW5 C21 H17 N5 O c1ccc(cc1)....
12 5OPA Kd = 4.16 uM A2W C19 H15 F N4 c1ccc(cc1)....
13 6RQ5 Kd = 15.1 uM KEB C20 H22 N2 O4 Cc1cc(cc(c....
14 6RQ0 Kd = 1.1 uM KE2 C19 H20 N2 O4 Cc1cc(ccc1....
15 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
16 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
17 5O4L - 9KB C17 H21 F N4 O c1cc(ccc1C....
18 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
19 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
20 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
21 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
22 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
23 6RQ9 Kd = 10.4 uM KEQ C19 H20 N2 O4 COc1ccc(cc....
24 5OP9 Kd = 11.4 uM BZ6 C20 H18 N4 O COc1ccc(cc....
25 5O4K - 9KE C17 H21 Cl N4 O c1cc(ccc1C....
26 6RQ3 - OUC C20 H22 N2 O4 Cc1cc(cc(c....
27 6RQD Kd = 1.5 uM KEW C18 H17 Cl N2 O4 c1cc(ccc1C....
28 6RQ8 Kd = 0.28 uM KEH C18 H17 I N2 O4 c1cc(ccc1C....
29 6RQE - KEZ C20 H18 N2 O4 C#Cc1cc(cc....
30 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
31 6RQ1 Kd = 39.8 uM KE5 C19 H20 N2 O4 Cc1cc(ccc1....
32 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
33 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
34 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
35 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
36 6RQ6 Kd = 12.8 uM R2H C18 H17 F N2 O4 c1cc(ccc1C....
37 6RQB Kd = 0.46 uM Q47 C18 H17 Br N2 O4 c1cc(ccc1C....
38 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
39 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
40 5WP2 Kd = 10.5 uM YTT C18 H18 N2 O4 c1cc(ccc1C....
41 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
42 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4G45 Kd = 400 uM MQN C10 H10 N2 Cc1ccc2cc(....
2 4IQ7 Kd = 1561 uM 1G9 C12 H14 N2 O3 C[C@H]1C(=....
3 5IBF Kd = 140 uM 69W C15 H14 N4 c1cc(cc(c1....
4 4IPW Kd = 14.5 uM 1G7 C18 H18 N2 O5 c1cc(ccc1C....
5 5IBD - GGJ C22 H20 N4 O COc1ccc(cc....
6 4G46 Kd ~ 3 mM TTY C9 H8 O4 c1c(c2c(o1....
7 4IPS Kd = 657 uM 1G4 C18 H20 N2 O3 c1cc(ccc1C....
8 5IBG Kd = 4.5 uM 69S C21 H18 N4 O2 c1cc(cc(c1....
9 6GEO Kd = 3.31 uM EW2 C21 H16 Cl N5 c1ccc(cc1)....
10 4KTJ Kd = 1.9 mM KTJ C9 H9 N3 O c1cc(ccc1c....
11 6GEQ Kd = 218.6 uM EW5 C21 H17 N5 O c1ccc(cc1)....
12 5OPA Kd = 4.16 uM A2W C19 H15 F N4 c1ccc(cc1)....
13 6RQ5 Kd = 15.1 uM KEB C20 H22 N2 O4 Cc1cc(cc(c....
14 6RQ0 Kd = 1.1 uM KE2 C19 H20 N2 O4 Cc1cc(ccc1....
15 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
16 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
17 5O4L - 9KB C17 H21 F N4 O c1cc(ccc1C....
18 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
19 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
20 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
21 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
22 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
23 6RQ9 Kd = 10.4 uM KEQ C19 H20 N2 O4 COc1ccc(cc....
24 5OP9 Kd = 11.4 uM BZ6 C20 H18 N4 O COc1ccc(cc....
25 5O4K - 9KE C17 H21 Cl N4 O c1cc(ccc1C....
26 6RQ3 - OUC C20 H22 N2 O4 Cc1cc(cc(c....
27 6RQD Kd = 1.5 uM KEW C18 H17 Cl N2 O4 c1cc(ccc1C....
28 6RQ8 Kd = 0.28 uM KEH C18 H17 I N2 O4 c1cc(ccc1C....
29 6RQE - KEZ C20 H18 N2 O4 C#Cc1cc(cc....
30 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
31 6RQ1 Kd = 39.8 uM KE5 C19 H20 N2 O4 Cc1cc(ccc1....
32 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
33 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
34 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
35 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
36 6RQ6 Kd = 12.8 uM R2H C18 H17 F N2 O4 c1cc(ccc1C....
37 6RQB Kd = 0.46 uM Q47 C18 H17 Br N2 O4 c1cc(ccc1C....
38 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
39 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
40 5WP2 Kd = 10.5 uM YTT C18 H18 N2 O4 c1cc(ccc1C....
41 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
42 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TDH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TDH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: TDH; Similar ligands found: 89
No: Ligand Similarity coefficient
1 583 0.9754
2 I46 0.9702
3 GG5 0.9699
4 29B 0.9617
5 KTK 0.9547
6 P4A 0.9307
7 7G5 0.9264
8 7ER 0.9252
9 BN1 0.9246
10 1TM 0.9212
11 K6B 0.9210
12 4BH 0.9202
13 YJW 0.9170
14 K8W 0.9124
15 49K 0.9117
16 S0K 0.9096
17 7M2 0.9090
18 90J 0.9059
19 K6N 0.9053
20 KOM 0.9014
21 YI0 0.9002
22 U5P 0.8991
23 362 0.8985
24 VKE 0.8981
25 7M5 0.8973
26 YM6 0.8959
27 2T4 0.8918
28 1QJ 0.8899
29 PZB 0.8897
30 4UB 0.8878
31 9XZ 0.8871
32 8HG 0.8866
33 SFY 0.8862
34 FUJ 0.8859
35 8XT 0.8849
36 2GE 0.8843
37 C9Q 0.8841
38 36I 0.8828
39 TWB 0.8809
40 OAI 0.8798
41 N8Q 0.8795
42 RC0 0.8793
43 8WZ 0.8791
44 ML2 0.8790
45 LF5 0.8779
46 GDK 0.8777
47 6KN 0.8773
48 T28 0.8773
49 8G6 0.8771
50 96U 0.8761
51 4E3 0.8752
52 25O 0.8751
53 BHF 0.8750
54 H7S 0.8746
55 XEZ 0.8740
56 YTZ 0.8738
57 IQZ 0.8738
58 U 0.8738
59 UMP 0.8738
60 QVK 0.8730
61 4E2 0.8728
62 GNR 0.8727
63 STS 0.8726
64 JT2 0.8713
65 C5P 0.8704
66 EY7 0.8693
67 TQU 0.8678
68 LJW 0.8662
69 36Z 0.8658
70 74Z 0.8647
71 9KQ 0.8644
72 7VF 0.8639
73 CC6 0.8632
74 P9I 0.8632
75 EYA 0.8625
76 L07 0.8611
77 1X8 0.8605
78 5F3 0.8604
79 YJD 0.8600
80 BZM 0.8590
81 O77 0.8583
82 BL7 0.8577
83 8HH 0.8555
84 ELH 0.8552
85 27A 0.8544
86 F95 0.8539
87 A06 0.8528
88 GVQ 0.8523
89 BL6 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RQ8; Ligand: KEH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6rq8.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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